1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H22FN5O3S2 — CID 18204081

IUPAC1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C17H22FN5O3S2/c1-2-3-15-19-17(21-20-15)27-12-16(24)22-8-10-23(11-9-22)28(25,26)14-6-4-13(18)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,19,20,21)
InChIKeyFWNWEVOVYHDOFV-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.52
Rot. Bonds7

About 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 18204081) has the molecular formula C17H22FN5O3S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID18204081
Molecular FormulaC17H22FN5O3S2
Molecular Weight427.53 g/mol
Exact Mass427.11
IUPAC Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C17H22FN5O3S2/c1-2-3-15-19-17(21-20-15)27-12-16(24)22-8-10-23(11-9-22)28(25,26)14-6-4-13(18)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,19,20,21)
InChIKeyFWNWEVOVYHDOFV-UHFFFAOYSA-N
XLogP1.52
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18277759
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16620151
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 16587893
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4841070
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110368132
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794183

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 18204081) is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n[nH]1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is FWNWEVOVYHDOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3S2/c1-2-3-15-19-17(21-20-15)27-12-16(24)22-8-10-23(11-9-22)28(25,26)14-6-4-13(18)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 427.53 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 18204081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).